Skip to content
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

Sign up for GitHub

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Add tutorial from DFTB+ school 2022 #47

Open
wants to merge 17 commits into
base: main
Choose a base branch
from
+1,067 −168
Open

Add tutorial from DFTB+ school 2022 #47

Changes from 1 commit
Commits
Show all changes
17 commits
Select commit Hold shift + click to select a range
9b6c3de
Add Abs. spectrum and laser for carbazole
charlymedrano7 Jun 27, 2022
2e3d7f3
add some figures and corrections
charlymedrano7 Jun 28, 2022
9d959fa
Add charge transfer part
charlymedrano7 Jun 30, 2022
23eaf3a
Fix figure pops
charlymedrano7 Jun 30, 2022
7584fd1
Final fix and refs
charlymedrano7 Jul 1, 2022
b073f85
Add Abs. spectrum and laser for carbazole
charlymedrano7 Jun 27, 2022
d47dd8e
add some figures and corrections
charlymedrano7 Jun 28, 2022
25d9003
Add charge transfer part
charlymedrano7 Jun 30, 2022
231180b
Fix figure pops
charlymedrano7 Jun 30, 2022
eb03fe4
Final fix and refs
charlymedrano7 Jul 1, 2022
e4be76f
Fix conflict
charlymedrano7 Jul 1, 2022
019a9fd
Proof read and modify tutorial text
fbonafe Jul 1, 2022
2828420
Add refs to figs and secs
charlymedrano7 Jul 4, 2022
13999b1
Add ref tutorial
charlymedrano7 Jul 13, 2022
24252cf
Make formal changes
aradi Feb 27, 2023
f0f95e6
Merge pull request #1 from aradi/charlymedrano7-daresbury
charlymedrano7 Sep 13, 2023
7002dca
Merge remote-tracking branch 'origin' into daresbury
charlymedrano7 Sep 14, 2023
File filter

Filter by extension

Filter by extension
Conversations
Failed to load comments.
Loading
Jump to
Jump to file
Failed to load files.
Loading
Diff view
Diff view
Prev Previous commit
Next Next commit
Add charge transfer part
@charlymedrano7
charlymedrano7 committed Jul 1, 2022
commit 25d90030552763a566d9d9dbe23759eafebefd61
0 ...nd_laser/01_carbazole/spectrum/coords.gen → ...laser/01_carbazole/01_spectrum/coords.gen
View file
File renamed without changes.
0 ...er/01_carbazole/spectrum/dftb_in.hsd_spec → ...01_carbazole/01_spectrum/dftb_in.hsd_spec
View file
File renamed without changes.
24 changes: 24 additions & 0 deletions ...recipes/electronicdynamics/tutorial/01_spectra_and_laser/01_carbazole/02_laser/coords.gen
View file
Original file line number Diff line number Diff line change
@@ -0,0 +1,24 @@
22 C
C H N
1 1 -5.1728644000E-01 -7.2571119000E-01 5.5846500000E-03
2 1 8.5078177000E-01 -1.1301429800E+00 2.0378600000E-03
3 1 1.2261304100E+00 -2.4865873900E+00 -1.5372900000E-03
4 1 1.9994598000E-01 -3.4347336900E+00 -4.3233500000E-03
5 2 2.2839472400E+00 -2.7882631200E+00 -3.3389800000E-03
6 1 -1.1562943300E+00 -3.0498598500E+00 -2.9476600000E-03
7 2 4.5464746000E-01 -4.5055579500E+00 -8.7991900000E-03
8 1 -1.5299440000E+00 -1.7037797500E+00 2.9104100000E-03
9 2 -1.9330937600E+00 -3.8293745100E+00 -7.3501000000E-03
10 2 -2.5921016000E+00 -1.4158925700E+00 3.5784700000E-03
11 1 -5.1730828000E-01 7.2567935000E-01 5.8213800000E-03
12 1 8.5080047000E-01 1.1301031400E+00 0.0000000000E+00
13 3 1.6513735600E+00 -1.0210000000E-05 0.0000000000E+00
14 1 -1.5297530300E+00 1.7038648900E+00 8.4112200000E-03
15 1 -1.1559873900E+00 3.0499477100E+00 1.8125700000E-03
16 2 -2.5920072900E+00 1.4162563500E+00 1.4849170000E-02
17 1 2.0031694000E-01 3.4347032300E+00 -7.4452800000E-03
18 2 -1.9327718800E+00 3.8294924100E+00 2.8904500000E-03
19 1 1.2263781800E+00 2.4864970000E+00 -7.6315500000E-03
20 2 2.2841771200E+00 2.7882250200E+00 -1.4735950000E-02
21 2 4.5487270000E-01 4.5055017500E+00 -1.5258710000E-02
22 2 2.6797365300E+00 -1.0210000000E-05 -4.1508500000E-03
50 changes: 50 additions & 0 deletions .../electronicdynamics/tutorial/01_spectra_and_laser/01_carbazole/02_laser/dftb_in.hsd_laser
View file
Original file line number Diff line number Diff line change
@@ -0,0 +1,50 @@
Geometry = GenFormat {
<<< "coords.gen"
}

Driver = {}

Hamiltonian = DFTB {
SCC = Yes
SCCTolerance = 1e-7
MaxAngularMomentum = {
C = "p"
H = "s"
N = "p"
}
SlaterKosterFiles = Type2FileNames {
Prefix = "../../mio-1-1/"
Separator = "-"
Suffix = ".skf"
}
}

ElectronDynamics = {
Steps = 10000
TimeStep [au] = 0.2
Perturbation = Laser{ # Laser type perturbation
PolarizationDirection = # calculate with calc_timeprop_maxpoldir
LaserEnergy [ev] = # energy of interest
}
FieldStrength [v/a] = 0.001
Populations = Yes # to write populations during dynamic
}

Options {
WriteDetailedXML = Yes # needed for waveplot
}

Analysis {
WriteEigenvectors = Yes # needed for waveplot
}


InputVersion = 21.2


Parallel {
# Allow OMP threads explicitely to test for hybrid parallelisation with
# MPI-binary. (Check the manual before using this in production runs!)
UseOmpThreads = Yes
}

29 changes: 29 additions & 0 deletions ...s/electronicdynamics/tutorial/01_spectra_and_laser/01_carbazole/02_laser/waveplot_in.hsd_
View file
Original file line number Diff line number Diff line change
@@ -0,0 +1,29 @@
# General options

Options {
RealComponent = Yes # Plot real component of the wavefunction
PlottedSpins = 1 -1
PlottedLevels = ### Levels (Orbitals) to plot
PlottedRegion = OptimalCuboid {} # Region to plot

NrOfPoints = 50 50 50 # Number of grid points in each direction
NrOfCachedGrids = -1 # Nr of cached grids (speeds up things)
Verbose = Yes # Wanna see a lot of messages?
}

DetailedXml = "detailed.xml" # File containing the detailed xml output
# of DFTB+
EigenvecBin = "eigenvec.bin" # File cointaining the binary eigenvecs
# Both files must be asked for the user in the
# input for DFTB+ calculation (they are not default
# printed)


# Definition of the basis
Basis {
Resolution = 0.01
# Including mio-1-1.hsd. (If you use a set, which depends on other sets,
# the wfc.*.hsd files for each required set must be included in a similar
# way.)
<<+ "./.hsd" ### Path for Wave function coeffiecients for waveplot
}
85 changes: 85 additions & 0 deletions ...hives/recipes/electronicdynamics/tutorial/02_photoinduced_CT/01_aggregate_spec/coords.gen
View file
Original file line number Diff line number Diff line change
@@ -0,0 +1,85 @@
83 C
H C O N
1 1 -7.5120000000E+00 -8.6200000000E-01 -6.3900000000E-01
2 1 -7.5140000000E+00 9.0200000000E-01 -5.6500000000E-01
3 2 -7.1380000000E+00 -2.0000000000E-03 -3.8000000000E-02
4 3 -5.7070000000E+00 -2.2740000000E+00 1.2000000000E-02
5 4 -5.6920000000E+00 1.0000000000E-03 -3.2000000000E-02
6 2 -5.0880000000E+00 -1.2620000000E+00 -2.0000000000E-03
7 3 -5.7050000000E+00 2.2760000000E+00 2.4000000000E-02
8 2 -5.0890000000E+00 1.2640000000E+00 4.0000000000E-03
9 2 -3.5790000000E+00 -1.2240000000E+00 -2.0000000000E-03
10 2 -2.8730000000E+00 -2.4250000000E+00 -1.0000000000E-03
11 1 -3.4320000000E+00 -3.3710000000E+00 -1.0000000000E-03
12 2 -3.5790000000E+00 1.2240000000E+00 3.0000000000E-03
13 2 -2.8570000000E+00 0.0000000000E+00 0.0000000000E+00
14 2 -1.4710000000E+00 -2.4370000000E+00 -1.0000000000E-03
15 2 -2.8730000000E+00 2.4250000000E+00 8.0000000000E-03
16 2 -1.4290000000E+00 0.0000000000E+00 0.0000000000E+00
17 1 -3.4320000000E+00 3.3710000000E+00 1.2000000000E-02
18 2 -7.3100000000E-01 -1.2480000000E+00 -1.0000000000E-03
19 1 -9.5900000000E-01 -3.4080000000E+00 -1.0000000000E-03
20 2 -1.4720000000E+00 2.4370000000E+00 7.0000000000E-03
21 2 -7.3100000000E-01 1.2480000000E+00 2.0000000000E-03
22 2 7.3100000000E-01 -1.2480000000E+00 0.0000000000E+00
23 1 7.3970000000E+00 -1.0140000000E+00 -1.8860000000E+00
24 2 1.4710000000E+00 -2.4370000000E+00 -2.0000000000E-03
25 1 7.3950000000E+00 7.5400000000E-01 -1.9960000000E+00
26 2 7.3100000000E-01 1.2480000000E+00 0.0000000000E+00
27 1 9.5900000000E-01 -3.4080000000E+00 -3.0000000000E-03
28 1 -9.6000000000E-01 3.4080000000E+00 9.0000000000E-03
29 2 1.4290000000E+00 0.0000000000E+00 0.0000000000E+00
30 2 2.8730000000E+00 -2.4250000000E+00 -2.0000000000E-03
31 2 1.4710000000E+00 2.4370000000E+00 -3.0000000000E-03
32 2 7.7620000000E+00 -9.5000000000E-02 -1.3830000000E+00
33 2 2.8570000000E+00 0.0000000000E+00 0.0000000000E+00
34 1 9.5900000000E-01 3.4080000000E+00 -4.0000000000E-03
35 2 3.5790000000E+00 -1.2240000000E+00 0.0000000000E+00
36 2 2.8730000000E+00 2.4250000000E+00 -5.0000000000E-03
37 2 9.2900000000E+00 -9.4000000000E-02 -1.3640000000E+00
38 2 3.5790000000E+00 1.2240000000E+00 -3.0000000000E-03
39 1 3.4320000000E+00 -3.3710000000E+00 -3.0000000000E-03
40 2 5.0880000000E+00 -1.2620000000E+00 -2.0000000000E-03
41 3 5.7070000000E+00 -2.2740000000E+00 -1.6000000000E-02
42 2 5.0890000000E+00 1.2640000000E+00 -6.0000000000E-03
43 1 3.4320000000E+00 3.3710000000E+00 -9.0000000000E-03
44 4 5.6920000000E+00 1.0000000000E-03 2.8000000000E-02
45 3 5.7050000000E+00 2.2760000000E+00 -2.6000000000E-02
46 2 7.1390000000E+00 -7.0000000000E-03 2.4000000000E-02
47 1 9.6570000000E+00 -9.4100000000E-01 -7.4600000000E-01
48 1 9.6560000000E+00 8.2600000000E-01 -8.5900000000E-01
49 1 7.5140000000E+00 -8.5700000000E-01 6.3700000000E-01
50 1 7.5200000000E+00 9.0500000000E-01 5.3400000000E-01
51 1 -7.4666400000E+00 -4.5350000000E-02 9.7936000000E-01
52 1 9.6345700000E+00 -1.5942000000E-01 -2.3748900000E+00
53 1 1.5081470000E+01 -8.2919100000E+00 -3.0163600000E+00
54 1 1.5717470000E+01 -5.8730100000E+00 -3.0153600000E+00
55 2 1.4302470000E+01 -7.5190100000E+00 -3.0193600000E+00
56 2 1.4661470000E+01 -6.1730100000E+00 -3.0173600000E+00
57 1 1.5720470000E+01 -3.1039100000E+00 -3.0123600000E+00
58 2 1.2951470000E+01 -7.9059100000E+00 -3.0253600000E+00
59 1 1.2701470000E+01 -8.9759100000E+00 -3.0293600000E+00
60 2 1.3643470000E+01 -5.2089100000E+00 -3.0193600000E+00
61 2 1.4665470000E+01 -2.8009100000E+00 -3.0133600000E+00
62 2 1.3644470000E+01 -3.7630100000E+00 -3.0173600000E+00
63 2 1.1925470000E+01 -6.9639100000E+00 -3.0253600000E+00
64 2 1.2270470000E+01 -5.5999100000E+00 -3.0193600000E+00
65 1 1.0874470000E+01 -7.2809100000E+00 -3.0313600000E+00
66 2 1.2273470000E+01 -3.3670100000E+00 -3.0163600000E+00
67 4 1.1479470000E+01 -4.4829100000E+00 -3.0303600000E+00
68 1 9.8134700000E+00 -5.4159100000E+00 -1.0313600000E+00
69 2 1.1931470000E+01 -2.0030100000E+00 -3.0183600000E+00
70 2 9.4504700000E+00 -4.5169100000E+00 -1.5473600000E+00
71 1 9.8154700000E+00 -3.6460100000E+00 -9.8736000000E-01
72 2 1.0059470000E+01 -4.4829100000E+00 -2.9733600000E+00
73 1 9.6774700000E+00 -5.3540100000E+00 -3.5323600000E+00
74 1 1.0881470000E+01 -1.6829100000E+00 -3.0233600000E+00
75 2 7.9344700000E+00 -4.5149100000E+00 -1.5243600000E+00
76 1 9.6784700000E+00 -3.5860100000E+00 -3.4893600000E+00
77 1 7.5764700000E+00 -5.3839100000E+00 -2.0933600000E+00
78 1 7.5784700000E+00 -3.6149100000E+00 -2.0473600000E+00
79 1 1.5091470000E+01 -6.8291000000E-01 -3.0063600000E+00
80 2 1.4309470000E+01 -1.4539100000E+00 -3.0113600000E+00
81 2 1.2959470000E+01 -1.0630100000E+00 -3.0163600000E+00
82 1 1.2712470000E+01 7.0900000000E-03 -3.0173600000E+00
83 1 7.5833600000E+00 -4.5407800000E+00 -5.1394000000E-01
41 changes: 41 additions & 0 deletions ...recipes/electronicdynamics/tutorial/02_photoinduced_CT/01_aggregate_spec/dftb_in.hsd_spec
View file
Original file line number Diff line number Diff line change
@@ -0,0 +1,41 @@
Geometry = GenFormat {
<<< "coords.gen"
}

Driver = {}

Hamiltonian = DFTB {
SCC = Yes
SCCTolerance = 1e-7
MaxAngularMomentum = {
C = "p"
H = "s"
N = "p"
O = "p"
}
SlaterKosterFiles = Type2FileNames {
Prefix = "../../mio-1-1/"
Separator = "-"
Suffix = ".skf"
}
}

ElectronDynamics = {
Steps = 10000 #define the time window
TimeStep [au] = 0.2 #resolution of the spectrum
Perturbation = Kick { #must be a kick (Dirac delta)
PolarizationDirection = "all" #desired direction/s
}
FieldStrength [v/a] = 0.001 #Field strength of the perturbation
}


InputVersion = 21.2


Parallel {
# Allow OMP threads explicitely to test for hybrid parallelisation with
# MPI-binary. (Check the manual before using this in production runs!)
UseOmpThreads = Yes
}

50 changes: 50 additions & 0 deletions ...s/electronicdynamics/tutorial/02_photoinduced_CT/02_aggregate_CT/calc_timeprop_charges.py
View file
Original file line number Diff line number Diff line change
@@ -0,0 +1,50 @@
#!/usr/bin/env python3

'''
Charge per fragment of DFTB+ TD data
'''

import sys
import optparse
import numpy as np

USAGE = """usage: %prog -l ii:jj,ll:mm

Reads output from TD calculation with external laser and produces net charges per fragment
(subtracting value at time = 0).

Needs qsvst.dat file present in working directory."""

def main():
parser = optparse.OptionParser(usage=USAGE)
parser.add_option("-l", "--list", type='str', action="store", dest="at_list",
help="list of atom indices starting from 1 (initial and final index separated by colons, ranges separated by commas)")

(options, args) = parser.parse_args()

print(options.at_list)
list_ranges = options.at_list.split(',')
nfrag = len(list_ranges) #number of fragments
idx_ini = np.zeros(nfrag, dtype=int)
idx_end = np.zeros(nfrag, dtype=int)
for ii, ir in enumerate(list_ranges):
ini_end = ir.split(':')
idx_ini[ii] = int(ini_end[0]) - 1 # because first index is 0
idx_end[ii] = int(ini_end[1]) - 1

qsdata = np.genfromtxt('qsvst.dat')
time = qsdata[:,0]
natoms = qsdata.shape[1] - 2
print ('Number of atoms = {}'.format(natoms))
if any(idx_ini > natoms) or any(idx_end) > natoms+1:
print('List ranges above total number of atoms = {}'.format(natoms))
sys.exit()

for ii in range(nfrag): #sum of the atomic charges inside each fragment
print ('Fragment {}: from atom {} till {}'.format(ii, idx_ini[ii]+1, idx_end[ii]+1))
q_fragment = qsdata[:,2+idx_ini[ii]:2+idx_end[ii]+1].sum(axis=1)
np.savetxt("charge_frag%s.dat"%(ii+1), np.column_stack((time, q_fragment-q_fragment[0])))

if __name__ == "__main__":
main()

85 changes: 85 additions & 0 deletions ...rchives/recipes/electronicdynamics/tutorial/02_photoinduced_CT/02_aggregate_CT/coords.gen
View file
Original file line number Diff line number Diff line change
@@ -0,0 +1,85 @@
83 C
H C O N
1 1 -7.5120000000E+00 -8.6200000000E-01 -6.3900000000E-01
2 1 -7.5140000000E+00 9.0200000000E-01 -5.6500000000E-01
3 2 -7.1380000000E+00 -2.0000000000E-03 -3.8000000000E-02
4 3 -5.7070000000E+00 -2.2740000000E+00 1.2000000000E-02
5 4 -5.6920000000E+00 1.0000000000E-03 -3.2000000000E-02
6 2 -5.0880000000E+00 -1.2620000000E+00 -2.0000000000E-03
7 3 -5.7050000000E+00 2.2760000000E+00 2.4000000000E-02
8 2 -5.0890000000E+00 1.2640000000E+00 4.0000000000E-03
9 2 -3.5790000000E+00 -1.2240000000E+00 -2.0000000000E-03
10 2 -2.8730000000E+00 -2.4250000000E+00 -1.0000000000E-03
11 1 -3.4320000000E+00 -3.3710000000E+00 -1.0000000000E-03
12 2 -3.5790000000E+00 1.2240000000E+00 3.0000000000E-03
13 2 -2.8570000000E+00 0.0000000000E+00 0.0000000000E+00
14 2 -1.4710000000E+00 -2.4370000000E+00 -1.0000000000E-03
15 2 -2.8730000000E+00 2.4250000000E+00 8.0000000000E-03
16 2 -1.4290000000E+00 0.0000000000E+00 0.0000000000E+00
17 1 -3.4320000000E+00 3.3710000000E+00 1.2000000000E-02
18 2 -7.3100000000E-01 -1.2480000000E+00 -1.0000000000E-03
19 1 -9.5900000000E-01 -3.4080000000E+00 -1.0000000000E-03
20 2 -1.4720000000E+00 2.4370000000E+00 7.0000000000E-03
21 2 -7.3100000000E-01 1.2480000000E+00 2.0000000000E-03
22 2 7.3100000000E-01 -1.2480000000E+00 0.0000000000E+00
23 1 7.3970000000E+00 -1.0140000000E+00 -1.8860000000E+00
24 2 1.4710000000E+00 -2.4370000000E+00 -2.0000000000E-03
25 1 7.3950000000E+00 7.5400000000E-01 -1.9960000000E+00
26 2 7.3100000000E-01 1.2480000000E+00 0.0000000000E+00
27 1 9.5900000000E-01 -3.4080000000E+00 -3.0000000000E-03
28 1 -9.6000000000E-01 3.4080000000E+00 9.0000000000E-03
29 2 1.4290000000E+00 0.0000000000E+00 0.0000000000E+00
30 2 2.8730000000E+00 -2.4250000000E+00 -2.0000000000E-03
31 2 1.4710000000E+00 2.4370000000E+00 -3.0000000000E-03
32 2 7.7620000000E+00 -9.5000000000E-02 -1.3830000000E+00
33 2 2.8570000000E+00 0.0000000000E+00 0.0000000000E+00
34 1 9.5900000000E-01 3.4080000000E+00 -4.0000000000E-03
35 2 3.5790000000E+00 -1.2240000000E+00 0.0000000000E+00
36 2 2.8730000000E+00 2.4250000000E+00 -5.0000000000E-03
37 2 9.2900000000E+00 -9.4000000000E-02 -1.3640000000E+00
38 2 3.5790000000E+00 1.2240000000E+00 -3.0000000000E-03
39 1 3.4320000000E+00 -3.3710000000E+00 -3.0000000000E-03
40 2 5.0880000000E+00 -1.2620000000E+00 -2.0000000000E-03
41 3 5.7070000000E+00 -2.2740000000E+00 -1.6000000000E-02
42 2 5.0890000000E+00 1.2640000000E+00 -6.0000000000E-03
43 1 3.4320000000E+00 3.3710000000E+00 -9.0000000000E-03
44 4 5.6920000000E+00 1.0000000000E-03 2.8000000000E-02
45 3 5.7050000000E+00 2.2760000000E+00 -2.6000000000E-02
46 2 7.1390000000E+00 -7.0000000000E-03 2.4000000000E-02
47 1 9.6570000000E+00 -9.4100000000E-01 -7.4600000000E-01
48 1 9.6560000000E+00 8.2600000000E-01 -8.5900000000E-01
49 1 7.5140000000E+00 -8.5700000000E-01 6.3700000000E-01
50 1 7.5200000000E+00 9.0500000000E-01 5.3400000000E-01
51 1 -7.4666400000E+00 -4.5350000000E-02 9.7936000000E-01
52 1 9.6345700000E+00 -1.5942000000E-01 -2.3748900000E+00
53 1 1.5081470000E+01 -8.2919100000E+00 -3.0163600000E+00
54 1 1.5717470000E+01 -5.8730100000E+00 -3.0153600000E+00
55 2 1.4302470000E+01 -7.5190100000E+00 -3.0193600000E+00
56 2 1.4661470000E+01 -6.1730100000E+00 -3.0173600000E+00
57 1 1.5720470000E+01 -3.1039100000E+00 -3.0123600000E+00
58 2 1.2951470000E+01 -7.9059100000E+00 -3.0253600000E+00
59 1 1.2701470000E+01 -8.9759100000E+00 -3.0293600000E+00
60 2 1.3643470000E+01 -5.2089100000E+00 -3.0193600000E+00
61 2 1.4665470000E+01 -2.8009100000E+00 -3.0133600000E+00
62 2 1.3644470000E+01 -3.7630100000E+00 -3.0173600000E+00
63 2 1.1925470000E+01 -6.9639100000E+00 -3.0253600000E+00
64 2 1.2270470000E+01 -5.5999100000E+00 -3.0193600000E+00
65 1 1.0874470000E+01 -7.2809100000E+00 -3.0313600000E+00
66 2 1.2273470000E+01 -3.3670100000E+00 -3.0163600000E+00
67 4 1.1479470000E+01 -4.4829100000E+00 -3.0303600000E+00
68 1 9.8134700000E+00 -5.4159100000E+00 -1.0313600000E+00
69 2 1.1931470000E+01 -2.0030100000E+00 -3.0183600000E+00
70 2 9.4504700000E+00 -4.5169100000E+00 -1.5473600000E+00
71 1 9.8154700000E+00 -3.6460100000E+00 -9.8736000000E-01
72 2 1.0059470000E+01 -4.4829100000E+00 -2.9733600000E+00
73 1 9.6774700000E+00 -5.3540100000E+00 -3.5323600000E+00
74 1 1.0881470000E+01 -1.6829100000E+00 -3.0233600000E+00
75 2 7.9344700000E+00 -4.5149100000E+00 -1.5243600000E+00
76 1 9.6784700000E+00 -3.5860100000E+00 -3.4893600000E+00
77 1 7.5764700000E+00 -5.3839100000E+00 -2.0933600000E+00
78 1 7.5784700000E+00 -3.6149100000E+00 -2.0473600000E+00
79 1 1.5091470000E+01 -6.8291000000E-01 -3.0063600000E+00
80 2 1.4309470000E+01 -1.4539100000E+00 -3.0113600000E+00
81 2 1.2959470000E+01 -1.0630100000E+00 -3.0163600000E+00
82 1 1.2712470000E+01 7.0900000000E-03 -3.0173600000E+00
83 1 7.5833600000E+00 -4.5407800000E+00 -5.1394000000E-01
Loading